Neridienone A

Details

• Internal ID: 3f835986-2f97-4838-af25-1c33f1ce90ef
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC(=O)C1=CCC2C1(C(CC3C2C=CC4=CC(=O)CCC34C)O)C
• SMILES (Isomeric): CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C
• InChI: InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
• InChI Key: UYGZZVKOVWATFR-GGLFOPPFSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.18819469 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30

Synonyms

• 53823-05-5
• NSC 334384
• (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
• Neridienon A
• CHEMBL375572
• SCHEMBL13833038
• DTXSID80202106
• NSC334384
• NSC-334384
• 12-beta-Hydroxypregna-4,6,16-triene-3,20-dione
• Pregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.16%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.11%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.59%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.27%	91.19%
CHEMBL1871	P10275	Androgen Receptor	89.05%	96.43%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.22%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.61%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.39%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.02%	97.09%
CHEMBL5028	O14672	ADAM10	80.80%	97.50%

Plants that contains it

• Aconitum brevicalcaratum
• Adenium obesum
• Ammodendron conollyi
• Anodendron affine
• Apocynum cannabinum
• Apocynum venetum
• Cirsium dipsacolepis
• Cocculus diversifolius
• Crinum kirkii
• Cryptotaenia japonica
• Cytisus scoparius
• Heliomeris longifolia var. annua
• Hypericum triquetrifolium
• Isodon japonicus
• Knightia deplanchei
• Mallotus rhamnifolius
• Malva sylvestris
• Mesembryanthemum emarcidum
• Nerium oleander
• Periploca sepium
• Plantago lanceolata
• Ptilidium ciliare
• Rhododendron farrerae
• Scutellaria seleriana
• Solanum pimpinellifolium
• Teucrium pestalozzae
• Toxicodendron succedaneum
• Trichotosia subsessilis
• Trifolium apertum
• Tripodanthus acutifolius
• Veronica pectinata

Cross-Links

• PubChem: 100630
• NPASS: NPC134826
• ChEMBL: CHEMBL375572
• LOTUS: LTS0266083
• wikiData: Q83075360